First-Principles Study of Novel Conversion Reactions for High-Capacity Li-Ion Battery Anodes in the Li–Mg–B–N–H System

2011 ◽  
Vol 115 (33) ◽  
pp. 16681-16687 ◽  
Author(s):  
Tim H. Mason ◽  
Xiangfeng Liu ◽  
J. Hong ◽  
J. Graetz ◽  
E. H. Majzoub
Keyword(s):  
First Principles ◽  
High Capacity ◽  
Li Ion Battery ◽  
First Principles Study ◽  
Li Ion

First-Principles Study of EMIM-FAFSA Molecule Adsorption on a Li(100) Surface as a Model for Li-Ion Battery Electrodes

2012 ◽  
Vol 116 (15) ◽  
pp. 8493-8509 ◽  
Author(s):  
Hubert Valencia ◽  
Masanori Kohyama ◽  
Shingo Tanaka ◽  
Hajime Matsumoto
Keyword(s):  
First Principles ◽  
Li Ion Battery ◽  
First Principles Study ◽  
Molecule Adsorption ◽  
Li Ion

scholarly journals MXenes/graphene heterostructures for Li battery applications: a first principles study

2018 ◽  
Vol 6 (5) ◽  
pp. 2337-2345 ◽  
Author(s):  
Yierpan Aierken ◽  
Cem Sevik ◽  
Oğuz Gülseren ◽  
François M. Peeters ◽  
Deniz Çakır
Keyword(s):  
First Principles ◽  
Li Ion Battery ◽  
First Principles Study ◽  
Li Battery ◽  
Li Ion ◽  
The Stability ◽  
Li Storage

Heterostructure made of MXenes and graphene enhances the Li storage and increases the stability of the system for its application in a promising Li-ion battery.

Characterising local environments in high energy density Li-ion battery cathodes: a combined NMR and first principles study of LiFexCo1−xPO4

2014 ◽  
Vol 2 (30) ◽  
pp. 11948-11957 ◽  
Author(s):  
Fiona C. Strobridge ◽  
Derek S. Middlemiss ◽  
Andrew J. Pell ◽  
Michal Leskes ◽  
Raphaële J. Clément ◽  
...  
Keyword(s):  
Energy Density ◽  
Dft Calculations ◽  
First Principles ◽  
Nmr Spectra ◽  
High Energy ◽  
High Energy Density ◽  
Li Ion Battery ◽  
First Principles Study ◽  
Local Environments ◽  
Li Ion

DFT calculations are used to assign and rationalise the local environments in the 31P NMR spectra of LiFexCo1−xPO4.

First-principles study on doping effect of Sn in BiF 3 as cathode materials for Li-ion battery

2016 ◽  
Vol 16 (1) ◽  
pp. 12-19 ◽  
Author(s):  
Zhenhua Yang ◽  
Shuncheng Tan ◽  
Yunqing Huang ◽  
Xianyou Wang ◽  
Yong Pei
Keyword(s):  
Cathode Materials ◽  
First Principles ◽  
Doping Effect ◽  
Li Ion Battery ◽  
First Principles Study ◽  
Li Ion

Blue phosphorene/graphene heterostructure as a promising anode for lithium-ion batteries: a first-principles study with vibrational analysis techniques

2019 ◽  
Vol 7 (2) ◽  
pp. 611-620 ◽  
Author(s):  
Yan Li ◽  
Wenting Wu ◽  
Fei Ma
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Vibrational Analysis ◽  
Lithium Ion ◽  
Energy Performance ◽  
Li Ion Battery ◽  
Analysis Techniques ◽  
First Principles Study ◽  
Li Ion ◽  
Blue Phosphorene

Blue phosphorene/graphene heterostructure as the anode has tremendous potential to improve the energy performance of Li-ion battery.

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